Molecule

ID:28411

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClO
Molecular Mass
245.50034
Exact Mass
243.92905449
Charge
0
InChI
InChI=1S/C9H6BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-6H/b9-5-
InChIKey
BMEIVZSKOZFHRN-UITAMQMPSA-N
Canonic Smiles
O=C/C=C(/c1ccc(cc1)Br)\Cl
Isomeric Smiles
C(=C\C=O)(/c1ccc(cc1)Br)\Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9002857
LogD (pH = 7.4)
2.9002857
Log P
2.9002857
Molar Refractivity
54.4735
Polarizability
20.431618
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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